Molecule

ID:58599

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-14-10-4-2-8(3-5-10)11-6-9(7-12)13-15-11/h2-6H,7,12H2,1H3
InChIKey
JEVVHEACJGXPMC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1onc(c1)CN
Isomeric Smiles
c1(cc(no1)CN)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5110258
LogD (pH = 7.4)
0.17657764
Log P
0.95458674
Molar Refractivity
56.9281
Polarizability
23.149837
Polar Surface Area
61.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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